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from __future__ import print_function
__author__ = 'isikm'
import pandas as pd
from openeye import oechem
df_drugbank_smiles=pd.DataFrame.from_csv('df_drugbank_smiles.csv', encoding='utf-8')
# Count number of F in each row using SMARTS matching
for i, row in enumerate(df_drugbank_smiles.iterrows()):
smiles = df_drugbank_smiles.loc[i,"smiles"]
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, str(smiles))
# create a substructure search object
queried_substructure="F"
ss = oechem.OESubSearch(queried_substructure)
oechem.OEPrepareSearch(mol, ss)
# loop over matches to count
matched_ss_list=[]
count=0
for index, match in enumerate(ss.Match(mol)):
if ss.SingleMatch(mol) == True:
matched_ss_list.append((index, match))
count = len(matched_ss_list)
# print(count, match)
# add number of matches to dataframe
df_drugbank_smiles.loc[i,"F"] = count
#write to csv
df_drugbank_smiles.to_csv("df_drugbank_smiles.csv", encoding='utf-8')
print("Done.")
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